Magnesium in PDB 6y8b: 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide

The structure of 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide, PDB code: 6y8b was solved by A.Ballone, R.A.Lau, F.P.A.Zweipfenning, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.05 / 1.54
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.797, 112.964, 62.446, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.2

The structure of 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide (pdb code 6y8b). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide, PDB code: 6y8b:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:24.5 occ:0.00 OE2 A:GLU188 2.4 24.2 1.0 CD A:GLU188 3.4 22.8 1.0 CG A:GLU188 3.9 15.1 1.0 OE1 A:GLU188 4.5 25.0 1.0 O A:HOH719 4.5 33.9 1.0

Magnesium binding site 2 out of 3 in the 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:26.4 occ:0.00 O A:HOH444 2.2 31.2 1.0 O A:HOH649 2.2 37.0 1.0 OE2 A:GLU89 2.3 21.6 1.0 CD A:GLU89 3.4 18.9 1.0 O A:HOH531 3.9 27.1 1.0 O A:HOH658 4.0 39.5 1.0 CG A:GLU89 4.2 18.0 1.0 NH1 A:ARG85 4.2 21.8 1.0 OE1 A:GLU89 4.2 16.6 1.0 O A:HOH412 4.5 40.2 1.0 OE1 A:GLN93 4.6 18.9 1.0 CG A:GLU86 4.7 22.6 1.0 NE2 A:GLN93 4.8 21.4 1.0 CB A:GLU89 4.8 16.6 1.0

Magnesium binding site 3 out of 3 in the 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of 14-3-3 Sigma in Complex with Phosphorylated Caspase{PS139} Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:23.3 occ:0.00 OE1 A:GLU2 2.2 18.2 1.0 O A:HOH434 2.2 18.3 1.0 O A:HOH511 2.3 34.4 1.0 O A:HOH669 2.9 41.4 1.0 CD A:GLU2 3.1 22.0 1.0 OE2 A:GLU2 3.4 17.6 1.0 O A:HOH588 4.2 18.0 1.0 O A:HOH631 4.3 35.8 1.0 CG A:GLU2 4.4 17.6 1.0 O A:HOH472 4.7 26.9 1.0 CA A:GLU2 4.7 16.7 1.0 O A:HOH465 4.8 19.2 1.0 CB A:GLU2 4.8 15.0 1.0 N A:ARG3 5.0 13.1 1.0

A.Ballone, R.A.Lau, F.P.A.Zweipfenning, C.Ottmann. A New Soaking Procedure For X-Ray Crystallographic Structural Determination of Protein-Peptide Complexes. Acta Crystallogr.,Sect.F V. 76 501 2020.
ISSN: ESSN 2053-230X
PubMed: 33006579
DOI: 10.1107/S2053230X2001122X